4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate;tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;3-(9H-indeno[2,1-b]pyridin-4-yl)aniline

C70H70BBrN6O6 — CID 161316458

About 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate;tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;3-(9H-indeno[2,1-b]pyridin-4-yl)aniline

4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate;tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;3-(9H-indeno[2,1-b]pyridin-4-yl)aniline (PubChem CID 161316458) has the molecular formula C70H70BBrN6O6 and a molecular weight of 1182.08 g/mol. Its IUPAC name is 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate;tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;3-(9H-indeno[2,1-b]pyridin-4-yl)aniline.

Molecular Properties

• Compound Name: 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate;tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;3-(9H-indeno[2,1-b]pyridin-4-yl)aniline
• PubChem CID: 161316458
• Molecular Formula: C70H70BBrN6O6
• Molecular Weight: 1182.08 g/mol
• Exact Mass: 1180.46
• IUPAC Name: 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate;tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;3-(9H-indeno[2,1-b]pyridin-4-yl)aniline
• SMILES: Brc1ccnc2c1-c1ccccc1C2.CC(C)(C)OC(=O)Nc1cccc(-c2ccnc3c2-c2ccccc2C3)c1.CC(C)(C)OC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1.Nc1cccc(-c2ccnc3c2-c2ccccc2C3)c1
• InChI: InChI=1S/C23H22N2O2.C18H14N2.C17H26BNO4.C12H8BrN/c1-23(2,3)27-22(26)25-17-9-6-8-15(13-17)19-11-12-24-20-14-16-7-4-5-10-18(16)21(19)20;19-14-6-3-5-12(10-14)16-8-9-20-17-11-13-4-1-2-7-15(13)18(16)17;1-15(2,3)21-14(20)19-13-10-8-9-12(11-13)18-22-16(4,5)17(6,7)23-18;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11/h4-13H,14H2,1-3H3,(H,25,26);1-10H,11,19H2;8-11H,1-7H3,(H,19,20);1-6H,7H2
• InChIKey: VJOHONIBTQYKGF-UHFFFAOYSA-N
• XLogP: 16.32
• TPSA: 159.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1182.08
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate;tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;3-(9H-indeno[2,1-b]pyridin-4-yl)aniline?

The IUPAC name of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate;tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;3-(9H-indeno[2,1-b]pyridin-4-yl)aniline (CID 161316458) is 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate;tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;3-(9H-indeno[2,1-b]pyridin-4-yl)aniline.

What is the SMILES notation for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate;tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;3-(9H-indeno[2,1-b]pyridin-4-yl)aniline?

The canonical SMILES for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate;tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;3-(9H-indeno[2,1-b]pyridin-4-yl)aniline is Brc1ccnc2c1-c1ccccc1C2.CC(C)(C)OC(=O)Nc1cccc(-c2ccnc3c2-c2ccccc2C3)c1.CC(C)(C)OC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1.Nc1cccc(-c2ccnc3c2-c2ccccc2C3)c1.

What is the InChIKey of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate;tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;3-(9H-indeno[2,1-b]pyridin-4-yl)aniline?

The InChIKey is VJOHONIBTQYKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2.C18H14N2.C17H26BNO4.C12H8BrN/c1-23(2,3)27-22(26)25-17-9-6-8-15(13-17)19-11-12-24-20-14-16-7-4-5-10-18(16)21(19)20;19-14-6-3-5-12(10-14)16-8-9-20-17-11-13-4-1-2-7-15(13)18(16)17;1-15(2,3)21-14(20)19-13-10-8-9-12(11-13)18-22-16(4,5)17(6,7)23-18;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11/h4-13H,14H2,1-3H3,(H,25,26);1-10H,11,19H2;8-11H,1-7H3,(H,19,20);1-6H,7H2.

What are the key properties of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate;tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;3-(9H-indeno[2,1-b]pyridin-4-yl)aniline?

4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate;tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;3-(9H-indeno[2,1-b]pyridin-4-yl)aniline has a molecular weight of 1182.08 g/mol, XLogP of 16.32, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate;tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;3-(9H-indeno[2,1-b]pyridin-4-yl)aniline is sourced from PubChem (CID 161316458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).